thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate

C10H7NO5S — CID 2375133

IUPACthiophen-2-ylmethyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCc1cccs1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H7NO5S/c12-10(15-6-7-2-1-5-17-7)8-3-4-9(16-8)11(13)14/h1-5H,6H2
InChIKeyQNEIKTZNGVPTBF-UHFFFAOYSA-N
MW253.23 g/mol
LogP2.61
Rot. Bonds4

About thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate

thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate (PubChem CID 2375133) has the molecular formula C10H7NO5S and a molecular weight of 253.23 g/mol. Its IUPAC name is thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 5-nitrofuran-2-carboxylate
PubChem CID2375133
Molecular FormulaC10H7NO5S
Molecular Weight253.23 g/mol
Exact Mass253.00
IUPAC Namethiophen-2-ylmethyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCc1cccs1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H7NO5S/c12-10(15-6-7-2-1-5-17-7)8-3-4-9(16-8)11(13)14/h1-5H,6H2
InChIKeyQNEIKTZNGVPTBF-UHFFFAOYSA-N
XLogP2.61
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2375919
phenacyl 5-nitrofuran-2-carboxylate
CID 804298
(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2418183
octyl 5-nitrofuran-2-carboxylate
CID 5106395
(5-phenyl-1,3-oxazol-2-yl)methyl 5-nitrofuran-2-carboxylate
CID 9454937
(4-ethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097105
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate
CID 9454803
(4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 9454837
[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454834
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate
CID 16869649
[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate
CID 55730432

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate (CID 2375133) is thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate is O=C(OCc1cccs1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate?
The InChIKey is QNEIKTZNGVPTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO5S/c12-10(15-6-7-2-1-5-17-7)8-3-4-9(16-8)11(13)14/h1-5H,6H2.
What are the key properties of thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate?
thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate has a molecular weight of 253.23 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2375133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).